TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.356 | 3.294 eV |
| ▸ | S2 | A' | 0.231 | 3.601 eV |
| ▸ | S3 | A" | 0.000 | 4.100 eV |
| ▸ | S4 | A' | 0.008 | 4.255 eV |
| ▸ | S5 | A' | 0.029 | 4.497 eV |
| ▸ | S6 | A" | 0.000 | 4.613 eV |
| ▸ | S7 | A' | 0.094 | 4.702 eV |
| ▸ | S8 | A' | 0.005 | 4.844 eV |
| ▸ | S9 | A' | 0.052 | 5.079 eV |
| ▸ | S10 | A' | 0.013 | 5.196 eV |
| ▸ | S11 | A' | 0.040 | 5.377 eV |
| ▸ | S12 | A' | 0.284 | 5.552 eV |
| ▸ | S13 | A' | 0.360 | 5.568 eV |
| ▸ | S14 | A' | 0.014 | 5.696 eV |
| ▸ | S15 | A' | 0.008 | 5.783 eV |
| ▸ | S16 | A' | 0.009 | 6.111 eV |
| ▸ | S17 | A' | 0.689 | 6.147 eV |
| ▸ | S18 | A" | 0.000 | 6.278 eV |
| ▸ | S19 | A" | 0.000 | 6.387 eV |
| ▸ | S20 | A' | 0.039 | 6.447 eV |
| ▸ | S21 | A' | 0.219 | 6.513 eV |
| ▸ | S22 | A" | 0.000 | 6.568 eV |
| ▸ | S23 | A" | 0.000 | 6.643 eV |
| ▸ | S24 | A' | 0.033 | 6.706 eV |
| ▸ | S25 | A' | 0.026 | 6.737 eV |
| ▸ | S26 | A' | 0.050 | 6.788 eV |
| ▸ | S27 | A' | 0.884 | 6.847 eV |
| ▸ | S28 | A" | 0.000 | 6.881 eV |
| ▸ | S29 | A' | 0.082 | 6.962 eV |
| ▸ | S30 | A" | 0.000 | 6.968 eV |
| ▸ | S31 | A' | 0.099 | 7.009 eV |
| ▸ | S32 | A" | 0.000 | 7.032 eV |
| ▸ | S33 | A' | 0.300 | 7.060 eV |
| ▸ | S34 | A" | 0.001 | 7.082 eV |
| ▸ | S35 | A" | 0.000 | 7.165 eV |
| ▸ | S36 | A' | 0.324 | 7.197 eV |
| ▸ | S37 | A' | 0.219 | 7.242 eV |
| ▸ | S38 | A' | 0.025 | 7.311 eV |
| ▸ | S39 | A' | 0.059 | 7.356 eV |
| ▸ | S40 | A' | 0.211 | 7.371 eV |
| ▸ | S41 | A" | 0.000 | 7.411 eV |
| ▸ | S42 | A' | 0.447 | 7.436 eV |
| ▸ | S43 | A" | 0.000 | 7.450 eV |
| ▸ | S44 | A' | 0.258 | 7.464 eV |
| ▸ | S45 | A" | 0.000 | 7.504 eV |
| ▸ | S46 | A" | 0.001 | 7.543 eV |
| ▸ | S47 | A" | 0.000 | 7.622 eV |
| ▸ | S48 | A' | 0.222 | 7.623 eV |
| ▸ | S49 | A" | 0.005 | 7.642 eV |
| ▸ | S50 | A' | 0.692 | 7.709 eV |
| ▸ | S51 | A' | 0.127 | 7.767 eV |
| ▸ | S52 | A" | 0.000 | 7.804 eV |
| ▸ | S53 | A' | 0.042 | 7.822 eV |
| ▸ | S54 | A" | 0.000 | 7.863 eV |
| ▸ | S55 | A' | 0.140 | 7.878 eV |
| ▸ | S56 | A" | 0.000 | 7.933 eV |
| ▸ | S57 | A' | 0.458 | 7.972 eV |
| ▸ | S58 | A" | 0.000 | 7.977 eV |
| ▸ | S59 | A" | 0.000 | 7.987 eV |
| ▸ | S60 | A" | 0.001 | 8.027 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26489.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:13:31
Added 2026-09-10 19:44:30
Legacy ID None
System
Full Name 2-Nitroperylene
Short Name 2-nitroperylene
PubChem CID 91355582
Formula C20H11NO2
Mass 297.3 u
Point Group Cs
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1241 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix